Get the selected isotopologues at certain MS data — Getisotopologues • enviGCMS

Get the selected isotopologues at certain MS data

Getisotopologues(formula = "C12OH6Br4", charge = 1, width = 0.3)

Arguments

formula: the molecular formula. C12OH6Br4 means BDE-47 as default
charge: the charge of that molecular. 1 in EI mode as default
width: the width of the peak width on mass spectrum. 0.3 as default for low resolution mass spectrum.

Examples

# show isotopologues for BDE-47
Getisotopologues(formula = 'C12OH6Br4')
#>                         peak
#> light isotopologue 483.71318
#> high isotopologue  487.70920
#> caculated ratio      1.04291